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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
wB97X-D/3-21G*
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| 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.778 | 0.085 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | AsF3H+ | Arsenic trifluoride, protonated | 1.676 |
| Highest value | AsF5 | Arsenic pentafluoride | 1.919 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| AsF | Arsenic monofluoride | 1.756 | 1 | 2 |
| AsF3 | Arsenic trifluoride | 1.735 | 1 | 2 |
| 1.735 | 1 | 3 | ||
| 1.735 | 1 | 4 | ||
| AsF3H+ | Arsenic trifluoride, protonated | 1.676 | 1 | 3 |
| 1.676 | 1 | 4 | ||
| 1.676 | 1 | 5 | ||
| AsF5 | Arsenic pentafluoride | 1.836 | 1 | 2 |
| 1.836 | 1 | 3 | ||
| 1.836 | 1 | 4 | ||
| 1.919 | 1 | 5 | ||
| 1.919 | 1 | 6 |